E1E

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C20	C16	sing	1.51Å	1.49Å
C16	N15	doub	1.32Å	1.36Å	Aromatic
C16	C19	sing	1.39Å	1.42Å	Aromatic
N15	C14	sing	1.33Å	1.37Å	Aromatic
C19	C18	doub	1.39Å	1.42Å	Aromatic
C14	S13	sing	1.76Å	1.79Å
C14	N17	doub	1.33Å	1.39Å	Aromatic
S13	C10	sing	1.81Å	1.81Å
C18	N17	sing	1.32Å	1.35Å	Aromatic
C18	C21	sing	1.51Å	1.49Å
C10	C9	sing	1.51Å	1.50Å
C9	O12	doub	1.21Å	1.26Å
C9	C22	sing	1.47Å	1.49Å
C1	C22	doub	1.40Å	1.42Å	Aromatic
C1	C5	sing	1.38Å	1.43Å	Aromatic
C22	C2	sing	1.40Å	1.43Å	Aromatic
C5	C4	doub	1.38Å	1.41Å	Aromatic
C2	C3	doub	1.38Å	1.41Å	Aromatic
C4	C3	sing	1.39Å	1.41Å	Aromatic
C4	S6	sing	1.76Å	1.81Å
C3	CL1	sing	1.74Å	1.75Å
N11	S6	sing	1.66Å	1.75Å
O8	S6	doub	1.42Å	1.58Å
S6	O7	doub	1.42Å	1.62Å
C2	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
N11	H3	sing	0.97Å	1.00Å
N11	H4	sing	0.97Å	1.00Å
C1	H5	sing	1.08Å	1.08Å
C10	H6	sing	1.09Å	1.10Å
C10	H7	sing	1.09Å	1.10Å
C21	H8	sing	1.09Å	1.10Å
C21	H9	sing	1.09Å	1.10Å
C21	H10	sing	1.09Å	1.10Å
C19	H11	sing	1.08Å	1.08Å
C20	H12	sing	1.09Å	1.10Å
C20	H13	sing	1.09Å	1.10Å
C20	H14	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C20	C16	N15	118.2°	120.4°
C20	C16	C19	122.2°	120.4°
C16	C20	H12	109.5°	109.4°
C16	C20	H13	109.4°	109.5°
C16	C20	H14	109.5°	109.5°
N15	C16	C19	119.6°	119.2°
C16	N15	C14	119.3°	120.8°
C16	C19	C18	119.7°	118.5°
C16	C19	H11	120.2°	120.7°
N15	C14	S13	118.9°	119.3°
N15	C14	N17	122.4°	121.5°
C19	C18	N17	119.5°	119.2°
C19	C18	C21	123.8°	120.4°
C18	C19	H11	120.2°	120.8°
S13	C14	N17	118.8°	119.2°
C14	S13	C10	97.6°	100.0°
C14	N17	C18	119.5°	120.7°
S13	C10	C9	107.9°	109.5°
S13	C10	H6	109.9°	109.4°
S13	C10	H7	109.8°	109.5°
N17	C18	C21	116.7°	120.4°
C18	C21	H8	109.5°	109.5°
C18	C21	H9	109.5°	109.5°
C18	C21	H10	109.5°	109.5°
C10	C9	O12	118.5°	120.1°
C10	C9	C22	124.1°	120.0°
C9	C10	H6	109.9°	109.5°
C9	C10	H7	109.9°	109.5°
O12	C9	C22	117.0°	120.0°
C9	C22	C1	119.1°	120.2°
C9	C22	C2	121.0°	120.2°
C22	C1	C5	119.9°	119.9°
C1	C22	C2	119.8°	119.6°
C22	C1	H5	120.1°	120.1°
C1	C5	C4	119.2°	120.1°
C1	C5	H2	120.4°	120.0°
C5	C1	H5	120.1°	120.0°
C22	C2	C3	120.1°	119.8°
C22	C2	H1	120.0°	120.1°
C5	C4	C3	121.4°	120.4°
C5	C4	S6	117.5°	119.8°
C4	C5	H2	120.4°	119.9°
C2	C3	C4	119.5°	120.1°
C2	C3	CL1	120.0°	119.9°
C3	C2	H1	119.9°	120.1°
C3	C4	S6	121.1°	119.8°
C4	C3	CL1	120.3°	119.9°
C4	S6	N11	105.0°	107.2°
C4	S6	O8	110.1°	106.4°
C4	S6	O7	106.7°	106.4°
N11	S6	O8	112.7°	106.4°
N11	S6	O7	106.4°	106.4°
S6	N11	H3	109.5°	120.0°
S6	N11	H4	109.5°	120.0°
O8	S6	O7	115.3°	123.2°
H3	N11	H4	109.4°	120.0°
H6	C10	H7	109.5°	109.4°
H8	C21	H9	109.4°	109.4°
H8	C21	H10	109.5°	109.5°
H9	C21	H10	109.5°	109.5°
H12	C20	H13	109.4°	109.4°
H12	C20	H14	109.5°	109.5°
H13	C20	H14	109.5°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C20	C16	N15	C19	179.7°	179.4°
C20	C16	N15	C14	179.4°	179.9°
C20	C16	C19	C18	179.7°	179.7°
C20	C16	C19	H11	0.3°	0.3°
C16	C20	H12	H13	120.0°	120.0°
C16	C20	H12	H14	120.0°	119.9°
C16	C20	H13	H14	120.0°	120.0°
N15	C16	C19	C18	0.7°	0.3°
C16	N15	C14	S13	179.3°	179.7°
C16	N15	C14	N17	1.6°	0.5°
N15	C16	C19	H11	179.3°	179.8°
N15	C16	C20	H12	0.0°	90.0°
N15	C16	C20	H13	120.0°	150.0°
N15	C16	C20	H14	120.0°	29.9°
C19	C16	N15	C14	0.2°	0.5°
C16	C19	C18	H11	180.0°	180.0°
C16	C19	C18	N17	0.2°	0.0°
C16	C19	C18	C21	179.8°	180.0°
C19	C16	C20	H12	179.6°	90.6°
C19	C16	C20	H13	59.7°	29.4°
C19	C16	C20	H14	60.4°	149.5°
N15	C14	S13	N17	179.1°	179.8°
N15	C14	S13	C10	170.9°	0.3°
N15	C14	N17	C18	2.1°	0.2°
C19	C18	N17	C14	1.1°	0.1°
C19	C18	N17	C21	179.6°	180.0°
C19	C18	C21	H8	179.6°	90.0°
C19	C18	C21	H9	60.4°	30.0°
C19	C18	C21	H10	59.6°	150.0°
S13	C14	N17	C18	178.8°	180.0°
C14	S13	C10	C9	60.6°	180.0°
C14	S13	C10	H6	59.1°	60.0°
C14	S13	C10	H7	179.6°	60.0°
N17	C14	S13	C10	10.0°	179.9°
C14	N17	C18	C21	178.5°	180.0°
S13	C10	C9	H6	119.8°	120.0°
S13	C10	C9	H7	119.8°	120.1°
S13	C10	C9	O12	36.1°	0.0°
S13	C10	C9	C22	151.9°	180.0°
S13	C10	H6	H7	120.7°	120.0°
N17	C18	C21	H8	0.0°	90.1°
N17	C18	C21	H9	120.0°	150.0°
N17	C18	C21	H10	120.0°	30.0°
N17	C18	C19	H11	179.8°	179.9°
C18	C21	H8	H9	120.0°	120.0°
C18	C21	H8	H10	120.0°	120.0°
C18	C21	H9	H10	120.0°	120.1°
C21	C18	C19	H11	0.2°	0.0°
C10	C9	O12	C22	172.6°	180.0°
C10	C9	C22	C1	27.2°	0.0°
C10	C9	C22	C2	155.8°	180.0°
C9	C10	H6	H7	120.7°	120.0°
O12	C9	C22	C1	145.0°	179.9°
O12	C9	C22	C2	32.0°	0.0°
O12	C9	C10	H6	155.9°	120.0°
O12	C9	C10	H7	83.7°	120.0°
C9	C22	C1	C2	177.1°	180.0°
C9	C22	C1	C5	176.5°	180.0°
C9	C22	C2	C3	175.9°	180.0°
C9	C22	C2	H1	4.1°	0.3°
C9	C22	C1	H5	3.6°	0.0°
C22	C9	C10	H6	32.1°	60.0°
C22	C9	C10	H7	88.4°	59.9°
C22	C1	C5	H5	180.0°	180.0°
C22	C1	C5	C4	2.0°	0.2°
C1	C22	C2	C3	1.1°	0.0°
C1	C22	C2	H1	178.9°	179.7°
C22	C1	C5	H2	178.0°	179.7°
C5	C1	C22	C2	0.6°	0.0°
C1	C5	C4	H2	180.0°	179.5°
C1	C5	C4	C3	4.3°	0.5°
C1	C5	C4	S6	176.1°	180.0°
C22	C2	C3	H1	180.0°	179.7°
C22	C2	C3	C4	1.1°	0.3°
C22	C2	C3	CL1	177.7°	179.8°
C2	C22	C1	H5	179.4°	180.0°
C5	C4	C3	C2	3.8°	0.5°
C5	C4	C3	S6	179.6°	179.5°
C5	C4	C3	CL1	179.6°	179.5°
C5	C4	S6	N11	1.3°	115.5°
C5	C4	S6	O8	122.9°	1.9°
C5	C4	S6	O7	111.3°	131.0°
C4	C5	C1	H5	178.0°	179.8°
C2	C3	C4	CL1	176.6°	179.9°
C2	C3	C4	S6	176.5°	180.0°
C3	C4	S6	N11	178.3°	65.0°
C3	C4	S6	O8	56.7°	178.5°
C3	C4	S6	O7	69.0°	48.5°
C4	C3	C2	H1	178.9°	180.0°
C3	C4	C5	H2	175.7°	180.0°
S6	C4	C3	CL1	0.0°	0.0°
C4	S6	N11	O8	119.9°	113.5°
C4	S6	N11	O7	112.8°	113.5°
C4	S6	O8	O7	120.7°	122.9°
S6	C4	C5	H2	3.9°	0.5°
C4	S6	N11	H3	180.0°	0.0°
C4	S6	N11	H4	60.0°	180.0°
CL1	C3	C2	H1	2.3°	0.1°
N11	S6	O8	O7	122.4°	123.0°
S6	N11	H3	H4	120.0°	180.0°
O8	S6	N11	H3	60.1°	113.5°
O8	S6	N11	H4	59.9°	66.5°
O7	S6	N11	H3	67.2°	113.5°
O7	S6	N11	H4	172.9°	66.5°
H2	C5	C1	H5	2.0°	0.3°
H8	C21	H9	H10	120.0°	120.0°
H12	C20	H13	H14	120.0°	120.0°

Release date:	2013-11-06
Definition date:	2013-05-23
Last modified:	2013-11-01
Release status:	REL
Processing site:	PDBJ
Derived from:	4KNI